Related papers: Relativistic Complete Active Space Self-consistent…
We present an extension of the spin-adapted configuration-interaction method for the computation of four electrons in a quasi two-dimensional quantum dot. By a group-theoretical decomposition of the basis set and working with relative and…
Numerical-relativity simulations with non-trivial matter configurations require initial data that satisfy the Hamiltonian and momentum constraints of the Einstein equations. We construct constraint-satisfying scalar-field initial data using…
We present a second-order formulation of multi-reference algebraic diagrammatic construction theory [Sokolov, A. Yu. J. Chem. Phys. 2018, 149, 204113] for simulating photoelectron spectra of strongly correlated systems (MR-ADC(2)). The…
We study zeros of the partition functions of ferromagnetic 2-state spin systems in terms of the external field, and obtain new zero-free regions of these systems via a refinement of Asano's and Ruelle's contraction method. The strength of…
A two-dimensional, fully numerical approach to the solution of four-component Dirac-Fock equation using the moderately long Hermitian basis of B-splines is applied to H, H2+ and H2 in a strong magnetic field. The geometric parameters,…
We study a two-grid strategy for decoupling the time-dependent Poisson-Nernst-Planck equations describing the mass concentration of ions and the electrostatic potential. The computational system is decoupled to smaller systems by using…
We introduce a generic method for computing groundstates that is applicable to a wide range of spatially anisotropic 2D many-body quantum systems. By representing the 2D system using a low-energy 1D basis set, we obtain an effective 1D…
We propose a novel quantum Monte Carlo method in configuration space, which stochastically samples the contribution from a large secondary space to the effective Hamiltonian in the energy dependent partitioning of L\"owdin. The method…
A relativistic version of the coupled-cluster single-double (CCSD) method is developed for atoms with a single valence electron. In earlier work, a linearized version of the CCSD method (with extensions to include a dominant class of triple…
An extensive analysis has been carried out of the performance of standard families of basis sets with the hierarchy of coupled cluster methods CC2, CCSD, CC3 and CCSDT in computing selected Oxygen, Carbon and Nitrogen K-edge (vertical) core…
This paper proposes a second-order accurate numerical scheme for the Patlak-Keller-Segel system with various mobilities for the description of chemotaxis. Formulated in a variational structure, the entropy part is novelly discretized by a…
Theory can provide important support at all the stages of spectroscopic experiments, from planning the measurements to the interpretation of the results. Such support is particularly valuable for the challenging experiments on heavy,…
The evaluation of exact (Hartree--Fock, HF) exchange operator is a crucial ingredient for the accurate description of electronic structure in periodic systems through ab initio and hybrid density functional approaches. An efficient…
Drachmann's regularization approach is implemented for floating explicitly correlated Gaussians (fECGs) and molecular systems. Earlier applications of drachmannized relativistic corrections for molecular systems were hindered due to the…
We present a new high-performance configuration interaction code optimally designed for the calculation of the lowest energy eigenstates of a few electrons in semiconductor quantum dots (also called artificial atoms) in the strong…
New superintegrable systems are presented which, like the Hydrogen atom, possess a dynamical symmetry w.r.t. algebra o(4). One of them simulates a neutral fermion with non-trivial dipole moment, interacting with the external e.m. field.…
In this work we extend the results of [1] where, Semiclassical Selfconsistent Configurations (SSC) formalism was introduced. The scheme combines quantum field theory on a background space-time, semiclassical treatment of gravitation and…
A new splitting is proposed for solving the Vlasov-Maxwell system. This splitting is based on a decomposition of the Hamiltonian of the Vlasov-Maxwell system and allows for the construction of arbitrary high order methods by composition…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
We study the geometric particle-in-cell methods for an electrostatic hybrid plasma model. In this model, ions are described by the fully kinetic equations, electron density is determined by the Boltzmann relation, and space-charge effects…